REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kb4_1_B DATA FIRST_RESID 222 DATA SEQUENCE RICGVCGDRA TGFHFNAMTC EGCKGFFRRS MKRKALFTCP FNGDCRITKD DATA SEQUENCE NRRHCQACRL KRCVDIGMMK EFILTDEEVQ RKREMILKRK EEEALKDSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 222 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 222 R C 0.000 176.251 176.300 -0.082 0.000 0.893 222 R CA 0.000 56.045 56.100 -0.092 0.000 0.921 222 R CB 0.000 30.263 30.300 -0.061 0.000 0.687 223 I N 0.221 120.742 120.570 -0.081 0.000 2.569 223 I HA 0.287 4.457 4.170 -0.000 0.000 0.296 223 I C 0.295 176.370 176.117 -0.069 0.000 1.028 223 I CA -1.382 59.881 61.300 -0.062 0.000 1.082 223 I CB 1.605 39.578 38.000 -0.044 0.000 1.264 223 I HN 0.093 8.303 8.210 -0.000 0.000 0.429 224 C N 5.515 124.785 119.300 -0.051 0.000 2.592 224 C HA 0.254 4.714 4.460 -0.000 0.000 0.408 224 C C 1.928 176.896 174.990 -0.037 0.000 1.436 224 C CA 0.412 59.407 59.018 -0.040 0.000 1.595 224 C CB -0.978 26.750 27.740 -0.020 0.000 2.487 224 C HN 1.016 9.246 8.230 -0.000 0.000 0.610 225 G N 4.616 113.394 108.800 -0.038 0.000 2.470 225 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.220 225 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.220 225 G C 1.221 176.110 174.900 -0.018 0.000 1.121 225 G CA 1.216 46.301 45.100 -0.026 0.000 0.766 225 G HN 0.704 8.994 8.290 -0.000 0.000 0.553 226 V N 0.588 120.494 119.914 -0.014 0.000 2.326 226 V HA -0.102 4.018 4.120 -0.000 0.000 0.237 226 V C 2.917 178.993 176.094 -0.029 0.000 1.044 226 V CA 1.752 64.044 62.300 -0.013 0.000 1.035 226 V CB -0.250 31.574 31.823 0.001 0.000 0.675 226 V HN 0.639 8.829 8.190 -0.000 0.000 0.470 227 C N -0.067 119.212 119.300 -0.036 0.000 2.791 227 C HA 0.615 5.075 4.460 -0.000 0.000 0.270 227 C C 1.858 176.824 174.990 -0.040 0.000 1.257 227 C CA -0.182 58.807 59.018 -0.048 0.000 1.699 227 C CB -0.417 27.286 27.740 -0.063 0.000 1.904 227 C HN 1.012 9.242 8.230 -0.000 0.000 0.603 228 G N 1.257 110.037 108.800 -0.033 0.000 2.148 228 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 228 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 228 G C -0.200 174.681 174.900 -0.031 0.000 0.981 228 G CA 0.635 45.716 45.100 -0.032 0.000 0.670 228 G HN 0.653 8.943 8.290 -0.000 0.000 0.528 229 D N -0.064 120.318 120.400 -0.031 0.000 2.414 229 D HA 0.623 5.263 4.640 -0.000 0.000 0.259 229 D C 1.226 177.511 176.300 -0.025 0.000 1.269 229 D CA 0.520 54.504 54.000 -0.027 0.000 1.028 229 D CB 0.245 41.029 40.800 -0.026 0.000 1.093 229 D HN 0.771 9.141 8.370 -0.000 0.000 0.545 230 R N 0.070 120.557 120.500 -0.021 0.000 2.288 230 R HA 0.612 4.952 4.340 -0.000 0.000 0.330 230 R C 0.326 176.615 176.300 -0.017 0.000 1.069 230 R CA 0.011 56.098 56.100 -0.021 0.000 0.941 230 R CB -0.723 29.568 30.300 -0.016 0.000 0.998 230 R HN 0.573 8.843 8.270 -0.000 0.000 0.452 231 A N 1.800 124.601 122.820 -0.031 0.000 2.386 231 A HA 0.444 4.764 4.320 -0.000 0.000 0.248 231 A C 1.469 179.039 177.584 -0.023 0.000 1.082 231 A CA 0.439 52.457 52.037 -0.032 0.000 0.789 231 A CB 0.454 19.399 19.000 -0.092 0.000 1.025 231 A HN 1.274 9.424 8.150 -0.000 0.000 0.490 232 T N -1.302 113.268 114.554 0.027 0.000 3.023 232 T HA 0.527 4.877 4.350 -0.000 0.000 0.253 232 T C 0.780 175.457 174.700 -0.038 0.000 1.038 232 T CA 0.973 63.099 62.100 0.044 0.000 0.962 232 T CB -0.227 68.728 68.868 0.145 0.000 1.018 232 T HN 2.409 10.649 8.240 -0.000 0.000 0.521 233 G N 0.597 109.290 108.800 -0.179 0.000 2.340 233 G HA2 0.313 4.273 3.960 -0.000 0.000 0.282 233 G HA3 0.313 4.273 3.960 -0.000 0.000 0.282 233 G C -1.618 172.906 174.900 -0.627 0.000 1.312 233 G CA -1.154 43.736 45.100 -0.350 0.000 0.942 233 G HN 0.170 8.460 8.290 -0.000 0.000 0.495 234 F N 1.673 121.368 119.950 -0.424 0.000 2.399 234 F HA 0.612 5.139 4.527 0.000 0.000 0.342 234 F C 0.810 176.216 175.800 -0.658 0.000 1.106 234 F CA 0.343 58.117 58.000 -0.377 0.000 1.196 234 F CB 1.170 40.065 39.000 -0.175 0.000 1.163 234 F HN 0.264 8.564 8.300 -0.000 0.000 0.547 235 H N 3.727 122.866 119.070 0.114 0.000 2.877 235 H HA 0.228 4.784 4.556 -0.000 0.000 0.347 235 H C -0.439 174.901 175.328 0.020 0.000 1.042 235 H CA -1.372 54.596 56.048 -0.134 0.000 1.276 235 H CB 1.091 30.761 29.762 -0.153 0.000 1.681 235 H HN 0.554 8.834 8.280 -0.000 0.000 0.521 236 F N 1.011 121.214 119.950 0.421 0.000 3.004 236 F HA -0.328 4.199 4.527 -0.000 0.000 0.264 236 F C 1.261 177.287 175.800 0.375 0.000 0.979 236 F CA 1.063 59.353 58.000 0.484 0.000 0.896 236 F CB -2.167 37.076 39.000 0.405 0.000 0.813 236 F HN 0.792 9.092 8.300 -0.000 0.000 0.804 237 N N -1.921 117.114 118.700 0.560 0.000 2.828 237 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 237 N C -0.210 175.514 175.510 0.357 0.000 1.044 237 N CA 1.212 54.502 53.050 0.401 0.000 0.851 237 N CB -0.818 37.869 38.487 0.332 0.000 1.136 237 N HN 1.034 9.414 8.380 -0.000 0.000 0.572 238 A N -0.339 122.714 122.820 0.388 0.000 2.498 238 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 238 A C -0.119 177.541 177.584 0.126 0.000 1.075 238 A CA -0.488 51.736 52.037 0.312 0.000 0.714 238 A CB 1.074 20.139 19.000 0.108 0.000 1.299 238 A HN 0.290 8.440 8.150 -0.000 0.000 0.407 239 M N 2.960 122.445 119.600 -0.190 0.000 2.618 239 M HA 0.363 4.843 4.480 -0.000 0.000 0.322 239 M C 0.241 176.443 176.300 -0.163 0.000 1.471 239 M CA 0.434 55.433 55.300 -0.501 0.000 1.450 239 M CB -0.735 31.445 32.600 -0.701 0.000 1.444 239 M HN 0.822 9.112 8.290 -0.000 0.000 0.471 240 T N 1.655 116.204 114.554 -0.010 0.000 2.926 240 T HA 0.749 5.099 4.350 -0.000 0.000 0.289 240 T C 0.319 175.099 174.700 0.134 0.000 1.054 240 T CA -0.734 61.416 62.100 0.085 0.000 1.015 240 T CB 0.792 69.748 68.868 0.146 0.000 1.167 240 T HN 0.849 9.089 8.240 -0.000 0.000 0.526 241 C N 0.457 119.795 119.300 0.064 0.000 2.470 241 C HA 0.611 5.071 4.460 -0.000 0.000 0.350 241 C C 1.953 176.943 174.990 0.000 0.000 1.341 241 C CA -0.312 58.728 59.018 0.037 0.000 2.440 241 C CB 0.109 27.853 27.740 0.006 0.000 2.295 241 C HN 1.046 9.276 8.230 -0.000 0.000 0.645 242 E N 0.620 120.808 120.200 -0.020 0.000 2.150 242 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 242 E C 2.187 178.767 176.600 -0.033 0.000 0.985 242 E CA 1.911 58.267 56.400 -0.072 0.000 0.814 242 E CB -0.581 29.098 29.700 -0.036 0.000 0.752 242 E HN 0.962 9.322 8.360 -0.000 0.000 0.466 243 G N -0.684 108.117 108.800 0.002 0.000 2.394 243 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 243 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 243 G C 1.667 176.629 174.900 0.103 0.000 1.165 243 G CA 0.827 45.949 45.100 0.035 0.000 0.784 243 G HN 0.387 8.677 8.290 -0.000 0.000 0.535 244 C N 0.298 119.654 119.300 0.093 0.000 2.472 244 C HA 0.170 4.630 4.460 -0.000 0.000 0.278 244 C C 2.608 177.761 174.990 0.272 0.000 1.447 244 C CA 0.701 59.834 59.018 0.191 0.000 1.773 244 C CB -0.587 27.223 27.740 0.116 0.000 1.793 244 C HN 0.634 8.864 8.230 -0.000 0.000 0.544 245 K N 1.557 122.047 120.400 0.150 0.000 2.007 245 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 245 K C 2.173 178.954 176.600 0.301 0.000 1.047 245 K CA 1.840 58.230 56.287 0.171 0.000 0.937 245 K CB -0.628 31.698 32.500 -0.290 0.000 0.718 245 K HN 0.357 8.607 8.250 -0.000 0.000 0.438 246 G N 0.444 109.353 108.800 0.182 0.000 2.422 246 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 246 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 246 G C 1.333 176.356 174.900 0.205 0.000 1.140 246 G CA 0.577 45.786 45.100 0.182 0.000 0.775 246 G HN 0.418 8.708 8.290 -0.000 0.000 0.545 247 F N 0.657 120.681 119.950 0.122 0.000 2.134 247 F HA 0.031 4.558 4.527 0.000 0.000 0.299 247 F C 2.079 177.983 175.800 0.174 0.000 1.097 247 F CA 1.149 59.219 58.000 0.118 0.000 1.264 247 F CB -0.285 38.771 39.000 0.094 0.000 1.001 247 F HN 0.130 8.430 8.300 -0.000 0.000 0.479 248 F N 1.253 121.225 119.950 0.037 0.000 2.113 248 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 248 F C 2.753 178.414 175.800 -0.231 0.000 1.103 248 F CA 1.970 59.908 58.000 -0.103 0.000 1.248 248 F CB -0.733 38.310 39.000 0.072 0.000 0.999 248 F HN -0.115 8.185 8.300 -0.000 0.000 0.475 249 R N 0.257 120.668 120.500 -0.149 0.000 2.081 249 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 249 R C 2.472 178.607 176.300 -0.276 0.000 1.131 249 R CA 1.534 57.444 56.100 -0.317 0.000 0.960 249 R CB -0.244 30.060 30.300 0.008 0.000 0.856 249 R HN 0.259 8.529 8.270 -0.000 0.000 0.436 250 R N -0.369 120.026 120.500 -0.174 0.000 2.092 250 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 250 R C 2.457 178.622 176.300 -0.226 0.000 1.119 250 R CA 1.569 57.578 56.100 -0.151 0.000 0.970 250 R CB -0.121 30.138 30.300 -0.067 0.000 0.864 250 R HN 0.185 8.455 8.270 -0.000 0.000 0.440 251 S N 0.616 116.096 115.700 -0.366 0.000 2.344 251 S HA -0.107 4.363 4.470 -0.000 0.000 0.217 251 S C 1.951 176.331 174.600 -0.367 0.000 1.033 251 S CA 1.167 59.145 58.200 -0.370 0.000 1.017 251 S CB -0.068 62.809 63.200 -0.539 0.000 0.941 251 S HN 0.182 8.492 8.310 -0.000 0.000 0.430 252 M N 1.382 120.676 119.600 -0.511 0.000 2.149 252 M HA -0.029 4.451 4.480 -0.000 0.000 0.261 252 M C 1.940 178.039 176.300 -0.335 0.000 1.064 252 M CA 1.314 56.322 55.300 -0.486 0.000 1.102 252 M CB -1.119 31.024 32.600 -0.762 0.000 1.369 252 M HN 0.238 8.528 8.290 -0.000 0.000 0.408 253 K N -0.201 120.019 120.400 -0.300 0.000 2.280 253 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 253 K C 1.956 178.463 176.600 -0.155 0.000 1.047 253 K CA 0.912 57.080 56.287 -0.198 0.000 0.942 253 K CB 0.141 32.548 32.500 -0.155 0.000 0.739 253 K HN 0.365 8.615 8.250 -0.000 0.000 0.457 254 R N -0.358 120.041 120.500 -0.170 0.000 2.254 254 R HA 0.111 4.451 4.340 -0.000 0.000 0.193 254 R C 0.301 176.504 176.300 -0.162 0.000 0.929 254 R CA 0.124 56.140 56.100 -0.141 0.000 1.038 254 R CB 0.371 30.596 30.300 -0.126 0.000 1.009 254 R HN 0.001 8.271 8.270 -0.000 0.000 0.512 255 K N -0.377 119.902 120.400 -0.202 0.000 3.339 255 K HA -0.133 4.187 4.320 -0.000 0.000 0.299 255 K C -0.431 176.015 176.600 -0.257 0.000 1.270 255 K CA 0.390 56.554 56.287 -0.205 0.000 0.875 255 K CB -1.493 30.916 32.500 -0.151 0.000 1.298 255 K HN 0.330 8.580 8.250 -0.000 0.000 0.485 256 A N 1.107 123.724 122.820 -0.339 0.000 2.584 256 A HA 0.219 4.539 4.320 -0.000 0.000 0.239 256 A C 0.334 177.496 177.584 -0.703 0.000 1.043 256 A CA 0.478 52.186 52.037 -0.549 0.000 0.756 256 A CB 0.053 18.621 19.000 -0.721 0.000 0.963 256 A HN 0.297 8.447 8.150 -0.000 0.000 0.511 257 L N 3.061 123.934 121.223 -0.585 0.000 2.282 257 L HA 0.542 4.882 4.340 -0.000 0.000 0.288 257 L C -0.772 175.812 176.870 -0.477 0.000 1.033 257 L CA -0.185 54.415 54.840 -0.400 0.000 0.807 257 L CB 0.995 42.939 42.059 -0.192 0.000 1.209 257 L HN 0.622 8.852 8.230 -0.000 0.000 0.423 258 F N 0.451 120.427 119.950 0.043 0.000 2.507 258 F HA 0.665 5.192 4.527 -0.000 0.000 0.327 258 F C 0.566 176.402 175.800 0.061 0.000 1.068 258 F CA -0.893 57.146 58.000 0.066 0.000 0.965 258 F CB 2.229 41.297 39.000 0.114 0.000 1.192 258 F HN 0.358 8.658 8.300 -0.000 0.000 0.476 259 T N -1.503 113.219 114.554 0.281 0.000 2.863 259 T HA 0.436 4.786 4.350 -0.000 0.000 0.285 259 T C -0.735 174.060 174.700 0.159 0.000 1.009 259 T CA -0.861 61.338 62.100 0.166 0.000 0.989 259 T CB 1.255 70.182 68.868 0.098 0.000 1.004 259 T HN 0.779 9.019 8.240 -0.000 0.000 0.455 260 C N 4.084 123.465 119.300 0.134 0.000 2.527 260 C HA 0.546 5.006 4.460 -0.000 0.000 0.396 260 C C -1.002 174.026 174.990 0.064 0.000 1.289 260 C CA -1.299 57.805 59.018 0.143 0.000 2.047 260 C CB 0.012 27.851 27.740 0.166 0.000 2.568 260 C HN 0.876 9.106 8.230 -0.000 0.000 0.573 261 P HA 0.163 4.583 4.420 -0.000 0.000 0.245 261 P C -0.104 176.872 177.300 -0.541 0.000 1.203 261 P CA 0.834 63.712 63.100 -0.371 0.000 0.792 261 P CB 0.138 31.438 31.700 -0.667 0.000 0.997 262 F N -1.100 118.857 119.950 0.012 0.000 2.929 262 F HA 0.332 4.859 4.527 -0.000 0.000 0.150 262 F C 2.073 177.880 175.800 0.010 0.000 1.482 262 F CA -0.399 57.604 58.000 0.005 0.000 0.962 262 F CB -0.925 38.074 39.000 -0.002 0.000 2.000 262 F HN -0.356 7.944 8.300 -0.000 0.000 0.408 263 N N -0.896 117.963 118.700 0.266 0.000 2.131 263 N HA 0.286 5.026 4.740 -0.000 0.000 0.190 263 N C 0.565 176.144 175.510 0.115 0.000 1.055 263 N CA 1.059 54.191 53.050 0.136 0.000 0.853 263 N CB -0.052 38.492 38.487 0.094 0.000 1.035 263 N HN 0.630 9.010 8.380 -0.000 0.000 0.440 264 G N 0.817 109.683 108.800 0.111 0.000 3.034 264 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.222 264 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.222 264 G C -1.275 173.663 174.900 0.064 0.000 0.980 264 G CA -0.115 45.041 45.100 0.092 0.000 1.008 264 G HN 0.487 8.777 8.290 -0.000 0.000 0.632 265 D N -0.236 120.192 120.400 0.047 0.000 3.407 265 D HA 0.161 4.801 4.640 -0.000 0.000 0.291 265 D C 0.175 176.466 176.300 -0.015 0.000 1.309 265 D CA -0.349 53.662 54.000 0.018 0.000 0.747 265 D CB -0.757 40.051 40.800 0.014 0.000 1.343 265 D HN 0.063 8.433 8.370 -0.000 0.000 0.631 266 C N 0.958 120.241 119.300 -0.028 0.000 2.648 266 C HA 0.575 5.035 4.460 -0.000 0.000 0.419 266 C C 1.383 176.327 174.990 -0.077 0.000 1.352 266 C CA -0.164 58.795 59.018 -0.098 0.000 1.816 266 C CB -0.786 26.884 27.740 -0.118 0.000 2.598 266 C HN 0.610 8.840 8.230 -0.000 0.000 0.598 267 R N 4.390 124.834 120.500 -0.092 0.000 2.325 267 R HA 0.459 4.799 4.340 -0.000 0.000 0.323 267 R C -0.259 175.996 176.300 -0.076 0.000 1.177 267 R CA 0.028 56.088 56.100 -0.068 0.000 1.018 267 R CB -0.558 29.705 30.300 -0.063 0.000 1.070 267 R HN 0.812 9.082 8.270 -0.000 0.000 0.495 268 I N 2.594 123.125 120.570 -0.065 0.000 2.648 268 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 268 I C 1.003 177.082 176.117 -0.063 0.000 1.153 268 I CA 0.585 61.842 61.300 -0.071 0.000 1.426 268 I CB 1.371 39.329 38.000 -0.070 0.000 1.381 268 I HN 0.827 9.037 8.210 -0.000 0.000 0.571 269 T N 1.474 115.988 114.554 -0.067 0.000 2.841 269 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 269 T C 0.563 175.226 174.700 -0.062 0.000 1.166 269 T CA -1.029 61.037 62.100 -0.056 0.000 1.007 269 T CB 1.798 70.638 68.868 -0.047 0.000 1.253 269 T HN 0.629 8.869 8.240 -0.000 0.000 0.511 270 K N 0.069 120.438 120.400 -0.051 0.000 2.160 270 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 270 K C 0.647 177.213 176.600 -0.057 0.000 1.047 270 K CA 2.201 58.457 56.287 -0.051 0.000 0.930 270 K CB -0.273 32.204 32.500 -0.038 0.000 0.720 270 K HN 0.586 8.836 8.250 -0.000 0.000 0.450 271 D N 0.257 120.629 120.400 -0.047 0.000 2.232 271 D HA -0.106 4.534 4.640 -0.000 0.000 0.220 271 D C 1.408 177.681 176.300 -0.046 0.000 0.982 271 D CA 1.298 55.275 54.000 -0.038 0.000 0.892 271 D CB -0.420 40.372 40.800 -0.014 0.000 1.040 271 D HN 0.393 8.763 8.370 -0.000 0.000 0.463 272 N N 1.252 119.945 118.700 -0.010 0.000 2.521 272 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 272 N C 1.234 176.702 175.510 -0.071 0.000 1.146 272 N CA 0.286 53.373 53.050 0.061 0.000 0.893 272 N CB -0.490 38.050 38.487 0.088 0.000 0.975 272 N HN 0.197 8.577 8.380 -0.000 0.000 0.451 273 R N 0.474 120.897 120.500 -0.129 0.000 2.211 273 R HA -0.068 4.272 4.340 -0.000 0.000 0.240 273 R C 1.316 177.446 176.300 -0.283 0.000 1.144 273 R CA 1.213 57.200 56.100 -0.189 0.000 0.992 273 R CB -0.430 29.761 30.300 -0.183 0.000 0.869 273 R HN 0.224 8.494 8.270 -0.000 0.000 0.462 274 R N -0.343 119.957 120.500 -0.333 0.000 2.299 274 R HA 0.084 4.424 4.340 -0.000 0.000 0.197 274 R C 1.317 177.396 176.300 -0.368 0.000 0.971 274 R CA 0.489 56.361 56.100 -0.379 0.000 1.030 274 R CB -0.041 30.041 30.300 -0.363 0.000 0.932 274 R HN 0.422 8.692 8.270 -0.000 0.000 0.477 275 H N -0.978 118.033 119.070 -0.098 0.000 2.415 275 H HA 0.077 4.633 4.556 -0.000 0.000 0.297 275 H C 0.281 175.615 175.328 0.009 0.000 1.048 275 H CA 0.365 56.400 56.048 -0.021 0.000 1.365 275 H CB 0.211 29.986 29.762 0.021 0.000 1.421 275 H HN 0.052 8.332 8.280 -0.000 0.000 0.533 276 C N 2.895 122.228 119.300 0.055 0.000 2.335 276 C HA 0.232 4.692 4.460 -0.000 0.000 0.318 276 C C 1.585 176.511 174.990 -0.107 0.000 1.150 276 C CA -0.586 58.462 59.018 0.050 0.000 1.466 276 C CB -0.247 27.566 27.740 0.121 0.000 2.024 276 C HN 0.480 8.710 8.230 -0.000 0.000 0.429 277 Q N 3.250 122.917 119.800 -0.222 0.000 2.049 277 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 277 Q C 2.383 178.340 176.000 -0.072 0.000 0.971 277 Q CA 1.611 57.172 55.803 -0.402 0.000 0.833 277 Q CB -0.094 27.960 28.738 -1.141 0.000 0.896 277 Q HN 0.909 9.179 8.270 -0.000 0.000 0.434 278 A N 0.948 123.825 122.820 0.095 0.000 1.903 278 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 278 A C 2.354 180.073 177.584 0.225 0.000 1.191 278 A CA 1.811 54.045 52.037 0.328 0.000 0.638 278 A CB -1.220 17.946 19.000 0.277 0.000 0.823 278 A HN 0.539 8.689 8.150 -0.000 0.000 0.451 279 C N -1.758 117.621 119.300 0.132 0.000 2.450 279 C HA 0.043 4.503 4.460 -0.000 0.000 0.279 279 C C 2.780 177.814 174.990 0.074 0.000 1.335 279 C CA 0.937 60.011 59.018 0.093 0.000 1.749 279 C CB -1.239 26.533 27.740 0.053 0.000 1.963 279 C HN 0.698 8.928 8.230 -0.000 0.000 0.501 280 R N 0.483 121.000 120.500 0.027 0.000 2.092 280 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 280 R C 2.029 178.457 176.300 0.213 0.000 1.119 280 R CA 1.195 57.283 56.100 -0.021 0.000 0.970 280 R CB -0.358 29.724 30.300 -0.363 0.000 0.864 280 R HN 0.429 8.699 8.270 -0.000 0.000 0.440 281 L N 1.247 122.728 121.223 0.430 0.000 2.291 281 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 281 L C 2.091 179.152 176.870 0.318 0.000 1.120 281 L CA 1.647 56.811 54.840 0.539 0.000 0.799 281 L CB -0.223 42.188 42.059 0.587 0.000 0.925 281 L HN 0.050 8.280 8.230 -0.000 0.000 0.446 282 K N -0.750 119.786 120.400 0.226 0.000 2.044 282 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 282 K C 2.299 178.963 176.600 0.107 0.000 1.049 282 K CA 0.826 57.203 56.287 0.150 0.000 0.945 282 K CB -0.019 32.554 32.500 0.121 0.000 0.724 282 K HN 0.077 8.327 8.250 -0.000 0.000 0.440 283 R N 0.785 121.338 120.500 0.088 0.000 2.159 283 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 283 R C 2.001 178.327 176.300 0.044 0.000 1.131 283 R CA 1.494 57.624 56.100 0.050 0.000 0.982 283 R CB -1.002 29.314 30.300 0.027 0.000 0.868 283 R HN 0.287 8.557 8.270 -0.000 0.000 0.453 284 C N -1.337 118.013 119.300 0.083 0.000 2.455 284 C HA -0.070 4.390 4.460 -0.000 0.000 0.281 284 C C 2.571 177.525 174.990 -0.061 0.000 1.237 284 C CA 1.132 60.163 59.018 0.021 0.000 1.726 284 C CB -0.838 26.986 27.740 0.140 0.000 2.068 284 C HN 0.393 8.623 8.230 -0.000 0.000 0.466 285 V N 1.027 120.958 119.914 0.029 0.000 2.407 285 V HA -0.209 3.910 4.120 -0.000 0.000 0.248 285 V C 1.907 178.004 176.094 0.004 0.000 1.055 285 V CA 2.403 64.716 62.300 0.021 0.000 1.049 285 V CB -0.837 31.048 31.823 0.103 0.000 0.662 285 V HN 0.513 8.703 8.190 -0.000 0.000 0.455 286 D N -0.261 120.151 120.400 0.020 0.000 2.149 286 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 286 D C 1.791 178.093 176.300 0.003 0.000 0.990 286 D CA 1.029 55.039 54.000 0.016 0.000 0.839 286 D CB -0.231 40.583 40.800 0.023 0.000 0.948 286 D HN 0.347 8.717 8.370 -0.000 0.000 0.460 287 I N -0.805 119.761 120.570 -0.007 0.000 2.830 287 I HA 0.063 4.233 4.170 -0.000 0.000 0.263 287 I C 1.702 177.815 176.117 -0.007 0.000 1.230 287 I CA 0.952 62.247 61.300 -0.008 0.000 1.480 287 I CB -0.092 37.900 38.000 -0.014 0.000 1.095 287 I HN 0.213 8.423 8.210 -0.000 0.000 0.455 288 G N -0.681 108.100 108.800 -0.032 0.000 2.205 288 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.180 288 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.180 288 G C 0.491 175.347 174.900 -0.074 0.000 1.004 288 G CA -0.188 44.894 45.100 -0.030 0.000 0.670 288 G HN 0.194 8.484 8.290 -0.000 0.000 0.496 289 M N 0.973 120.467 119.600 -0.176 0.000 2.268 289 M HA 0.460 4.940 4.480 -0.000 0.000 0.349 289 M C 0.387 176.582 176.300 -0.175 0.000 1.485 289 M CA 0.459 55.576 55.300 -0.305 0.000 1.094 289 M CB 0.658 32.693 32.600 -0.942 0.000 1.843 289 M HN 0.122 8.412 8.290 -0.000 0.000 0.460 290 M N 4.040 123.579 119.600 -0.101 0.000 2.063 290 M HA 0.141 4.621 4.480 -0.000 0.000 0.348 290 M C 1.120 177.474 176.300 0.090 0.000 1.180 290 M CA -0.001 55.198 55.300 -0.168 0.000 1.059 290 M CB 0.929 33.036 32.600 -0.822 0.000 1.544 290 M HN 0.510 8.800 8.290 -0.000 0.000 0.447 291 K N 1.128 121.627 120.400 0.165 0.000 2.442 291 K HA -0.135 4.185 4.320 -0.000 0.000 0.198 291 K C 0.469 177.059 176.600 -0.016 0.000 1.044 291 K CA 1.432 57.706 56.287 -0.021 0.000 0.948 291 K CB 0.058 32.472 32.500 -0.142 0.000 0.762 291 K HN 0.518 8.768 8.250 -0.000 0.000 0.472 292 E N 0.779 120.986 120.200 0.012 0.000 2.208 292 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 292 E C 1.170 177.998 176.600 0.380 0.000 0.988 292 E CA 0.935 57.403 56.400 0.114 0.000 0.828 292 E CB -0.223 29.521 29.700 0.073 0.000 0.763 292 E HN 0.436 8.796 8.360 -0.000 0.000 0.478 293 F N 0.375 120.426 119.950 0.169 0.000 2.661 293 F HA 0.107 4.634 4.527 -0.000 0.000 0.298 293 F C 0.645 176.642 175.800 0.328 0.000 1.137 293 F CA -0.415 57.748 58.000 0.271 0.000 1.454 293 F CB 0.158 39.406 39.000 0.414 0.000 1.103 293 F HN -0.096 8.204 8.300 -0.000 0.000 0.577 294 I N 2.379 123.138 120.570 0.314 0.000 2.471 294 I HA -0.007 4.163 4.170 -0.000 0.000 0.286 294 I C 0.265 176.465 176.117 0.138 0.000 1.079 294 I CA -0.300 61.086 61.300 0.142 0.000 1.398 294 I CB 0.690 38.570 38.000 -0.200 0.000 1.403 294 I HN -0.088 8.122 8.210 -0.000 0.000 0.530 295 L N 6.059 127.374 121.223 0.154 0.000 2.490 295 L HA 0.069 4.409 4.340 -0.000 0.000 0.274 295 L C 0.840 177.740 176.870 0.049 0.000 1.201 295 L CA -0.090 54.808 54.840 0.097 0.000 0.869 295 L CB 0.349 42.462 42.059 0.089 0.000 1.123 295 L HN 0.682 8.912 8.230 -0.000 0.000 0.484 296 T N -1.677 112.899 114.554 0.037 0.000 2.901 296 T HA 0.013 4.363 4.350 -0.000 0.000 0.301 296 T C 0.996 175.703 174.700 0.010 0.000 1.012 296 T CA -0.838 61.271 62.100 0.014 0.000 1.135 296 T CB 1.197 70.074 68.868 0.014 0.000 0.936 296 T HN 0.501 8.741 8.240 -0.000 0.000 0.539 297 D N 1.090 121.489 120.400 -0.001 0.000 2.191 297 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 297 D C 1.760 178.062 176.300 0.004 0.000 1.003 297 D CA 1.544 55.544 54.000 -0.000 0.000 0.867 297 D CB 0.045 40.840 40.800 -0.009 0.000 0.926 297 D HN 0.889 9.259 8.370 -0.000 0.000 0.450 298 E N 0.748 120.950 120.200 0.003 0.000 2.160 298 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 298 E C 1.793 178.398 176.600 0.009 0.000 0.991 298 E CA 1.012 57.415 56.400 0.004 0.000 0.810 298 E CB 0.071 29.773 29.700 0.003 0.000 0.742 298 E HN 0.340 8.700 8.360 -0.000 0.000 0.466 299 E N -0.463 119.745 120.200 0.014 0.000 2.190 299 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 299 E C 1.969 178.581 176.600 0.020 0.000 0.978 299 E CA 0.433 56.844 56.400 0.018 0.000 0.839 299 E CB 0.357 30.073 29.700 0.025 0.000 0.787 299 E HN 0.073 8.433 8.360 -0.000 0.000 0.473 300 V N 1.394 121.321 119.914 0.021 0.000 2.867 300 V HA -0.213 3.907 4.120 -0.000 0.000 0.260 300 V C 2.142 178.246 176.094 0.016 0.000 1.099 300 V CA 1.406 63.719 62.300 0.022 0.000 1.122 300 V CB -0.448 31.389 31.823 0.022 0.000 0.708 300 V HN 0.250 8.440 8.190 -0.000 0.000 0.490 301 Q N 0.728 120.535 119.800 0.012 0.000 1.969 301 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 301 Q C 2.571 178.576 176.000 0.009 0.000 0.978 301 Q CA 2.581 58.389 55.803 0.009 0.000 0.830 301 Q CB -0.634 28.108 28.738 0.007 0.000 0.896 301 Q HN 0.559 8.829 8.270 -0.000 0.000 0.431 302 R N 0.723 121.228 120.500 0.009 0.000 2.112 302 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 302 R C 2.351 178.656 176.300 0.008 0.000 1.137 302 R CA 2.982 59.086 56.100 0.008 0.000 0.944 302 R CB -2.085 28.219 30.300 0.008 0.000 0.857 302 R HN 0.491 8.761 8.270 -0.000 0.000 0.435 303 K N -0.390 120.016 120.400 0.011 0.000 1.991 303 K HA -0.137 4.183 4.320 -0.000 0.000 0.212 303 K C 2.825 179.431 176.600 0.010 0.000 1.049 303 K CA 3.179 59.473 56.287 0.011 0.000 0.932 303 K CB -1.633 30.876 32.500 0.015 0.000 0.717 303 K HN 0.890 9.140 8.250 -0.000 0.000 0.441 304 R N 0.233 120.740 120.500 0.012 0.000 2.113 304 R HA -0.120 4.220 4.340 -0.000 0.000 0.244 304 R C 2.694 178.999 176.300 0.008 0.000 1.142 304 R CA 3.023 59.129 56.100 0.010 0.000 0.953 304 R CB -1.802 28.505 30.300 0.011 0.000 0.860 304 R HN 0.910 9.180 8.270 -0.000 0.000 0.438 305 E N -1.261 118.943 120.200 0.007 0.000 2.024 305 E HA 0.287 4.637 4.350 -0.000 0.000 0.190 305 E C 2.586 179.189 176.600 0.005 0.000 0.974 305 E CA 1.834 58.237 56.400 0.005 0.000 0.810 305 E CB -0.964 28.739 29.700 0.005 0.000 0.775 305 E HN 1.057 9.417 8.360 -0.000 0.000 0.453 306 M N 0.439 120.042 119.600 0.005 0.000 2.814 306 M HA 0.362 4.842 4.480 -0.000 0.000 0.237 306 M C 2.177 178.480 176.300 0.004 0.000 1.039 306 M CA 1.107 56.410 55.300 0.004 0.000 1.071 306 M CB -1.534 31.068 32.600 0.004 0.000 1.501 306 M HN 0.480 8.770 8.290 -0.000 0.000 0.558 307 I N -0.814 119.759 120.570 0.005 0.000 2.270 307 I HA -0.115 4.055 4.170 -0.000 0.000 0.239 307 I C 1.980 178.099 176.117 0.004 0.000 1.080 307 I CA 1.054 62.357 61.300 0.005 0.000 1.383 307 I CB 0.111 38.115 38.000 0.006 0.000 1.097 307 I HN 0.539 8.749 8.210 -0.000 0.000 0.420 308 L N 1.024 122.250 121.223 0.004 0.000 2.551 308 L HA -0.104 4.236 4.340 -0.000 0.000 0.228 308 L C 2.684 179.556 176.870 0.003 0.000 1.153 308 L CA 0.676 55.518 54.840 0.003 0.000 0.851 308 L CB -1.047 41.014 42.059 0.003 0.000 0.959 308 L HN 0.185 8.415 8.230 -0.000 0.000 0.451 309 K N 0.772 121.174 120.400 0.003 0.000 2.186 309 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 309 K C 2.484 179.085 176.600 0.002 0.000 1.052 309 K CA 1.183 57.471 56.287 0.002 0.000 0.965 309 K CB -0.837 31.664 32.500 0.002 0.000 0.746 309 K HN 0.424 8.674 8.250 -0.000 0.000 0.457 310 R N 1.380 121.881 120.500 0.002 0.000 2.223 310 R HA 0.187 4.527 4.340 -0.000 0.000 0.198 310 R C 2.105 178.405 176.300 0.001 0.000 0.984 310 R CA 1.334 57.435 56.100 0.001 0.000 1.018 310 R CB -0.467 29.833 30.300 0.001 0.000 0.945 310 R HN 0.564 8.834 8.270 -0.000 0.000 0.479 311 K N 0.230 120.631 120.400 0.002 0.000 2.296 311 K HA -0.054 4.266 4.320 -0.000 0.000 0.200 311 K C 2.069 178.670 176.600 0.002 0.000 1.048 311 K CA 1.468 57.756 56.287 0.002 0.000 0.966 311 K CB 0.150 32.651 32.500 0.002 0.000 0.754 311 K HN 0.470 8.720 8.250 -0.000 0.000 0.466 312 E N 0.474 120.675 120.200 0.002 0.000 2.276 312 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 312 E C 1.713 178.313 176.600 0.001 0.000 0.983 312 E CA 1.009 57.410 56.400 0.001 0.000 0.861 312 E CB -0.524 29.177 29.700 0.002 0.000 0.817 312 E HN 0.655 9.015 8.360 -0.000 0.000 0.485 313 E N -0.178 120.022 120.200 0.001 0.000 2.340 313 E HA 0.235 4.585 4.350 -0.000 0.000 0.194 313 E C 2.004 178.604 176.600 0.001 0.000 0.996 313 E CA 1.137 57.537 56.400 0.001 0.000 0.869 313 E CB -0.577 29.123 29.700 0.001 0.000 0.835 313 E HN 0.736 9.096 8.360 -0.000 0.000 0.493 314 E N 0.021 120.221 120.200 0.001 0.000 2.371 314 E HA 0.474 4.824 4.350 -0.000 0.000 0.194 314 E C 2.172 178.773 176.600 0.001 0.000 1.012 314 E CA 1.113 57.514 56.400 0.001 0.000 0.860 314 E CB -0.330 29.370 29.700 0.001 0.000 0.811 314 E HN 0.721 9.081 8.360 -0.000 0.000 0.502 315 A N 0.048 122.869 122.820 0.001 0.000 1.943 315 A HA 0.319 4.638 4.320 -0.000 0.000 0.213 315 A C 2.273 179.857 177.584 0.001 0.000 1.181 315 A CA 1.192 53.230 52.037 0.001 0.000 0.653 315 A CB -0.155 18.846 19.000 0.001 0.000 0.833 315 A HN 0.552 8.702 8.150 -0.000 0.000 0.451 316 L N 0.234 121.457 121.223 0.001 0.000 2.056 316 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 316 L C 2.455 179.326 176.870 0.000 0.000 1.078 316 L CA 2.988 57.829 54.840 0.001 0.000 0.749 316 L CB -0.765 41.294 42.059 0.001 0.000 0.901 316 L HN 0.315 8.545 8.230 -0.000 0.000 0.433 317 K N -0.051 120.349 120.400 0.000 0.000 2.228 317 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 317 K C 1.487 178.088 176.600 0.000 0.000 1.051 317 K CA 1.325 57.612 56.287 0.000 0.000 0.960 317 K CB -1.911 30.589 32.500 0.000 0.000 0.743 317 K HN 0.677 8.927 8.250 -0.000 0.000 0.458 318 D N -0.155 120.246 120.400 0.000 0.000 2.690 318 D HA 0.398 5.037 4.640 -0.000 0.000 0.236 318 D C 1.164 177.465 176.300 0.000 0.000 1.218 318 D CA 0.626 54.627 54.000 0.000 0.000 0.829 318 D CB -0.219 40.581 40.800 0.001 0.000 1.009 318 D HN 0.409 8.779 8.370 -0.000 0.000 0.482 319 S N -1.458 114.242 115.700 0.000 0.000 3.265 319 S HA 0.270 4.740 4.470 -0.000 0.000 0.259 319 S C 0.655 175.255 174.600 0.000 0.000 1.089 319 S CA 0.264 58.464 58.200 0.000 0.000 0.811 319 S CB -0.256 62.944 63.200 0.001 0.000 0.858 319 S HN 0.577 8.887 8.310 -0.000 0.000 0.452 320 L N 0.000 121.223 121.223 0.000 0.000 2.949 320 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 320 L CA 0.000 54.840 54.840 0.000 0.000 0.813 320 L CB 0.000 42.059 42.059 0.000 0.000 0.961 320 L HN 0.000 8.230 8.230 -0.000 0.000 0.502